Ab Initio Study of [n.n]Paracyclophane (n = 2, 3) Complexes with Cations: Unprecedented Through-Space Substituent Effects.

Frontera Beccaria, Antonio; Quinoñero Santiago, David; Garau Rosselló, Carolina; Ballester Balaguer, Pablo José; Costa Torres, Antonio; Deyà Serra, Pere Maria

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dc.contributor.author	Frontera Beccaria, Antonio
dc.contributor.author	Quinoñero Santiago, David
dc.contributor.author	Garau Rosselló, Carolina
dc.contributor.author	Ballester Balaguer, Pablo José
dc.contributor.author	Costa Torres, Antonio
dc.contributor.author	Deyà Serra, Pere Maria
dc.date.accessioned	2018-10-26T11:23:15Z
dc.date.available	2018-10-26T11:23:15Z
dc.identifier.uri	http://hdl.handle.net/11201/148290
dc.description.abstract	[eng] Several cation-ð complexes between substituted [n.n]paracyclophanes (n ) 2, 3) and cations have been studied using high level ab initio calculations. The chemical substitution at the aromatic ring that is not interacting with the cation has a strong influence upon the binding energy. This strong through-space substituent effect has been studied using the "atoms-in-molecules" theory, which has been found useful to explain the energetic results.
dc.format	application/pdf
dc.relation.isformatof	Versió postprint del document publicat a: https://doi.org/10.1021/jp056976l
dc.relation.ispartof	Journal of Physical Chemistry A, 2006, vol. 110, p. 5144-5148
dc.subject.classification	54 - Química
dc.subject.other	54 - Chemistry. Crystallography. Mineralogy
dc.title	Ab Initio Study of [n.n]Paracyclophane (n = 2, 3) Complexes with Cations: Unprecedented Through-Space Substituent Effects.
dc.type	info:eu-repo/semantics/article
dc.type	info:eu-repo/semantics/acceptedVersion
dc.date.updated	2018-10-26T11:23:16Z
dc.rights.accessRights	info:eu-repo/semantics/openAccess
dc.identifier.doi	https://doi.org/10.1021/jp056976l